(E)-1-(1,3-dihydroisoindol-2-yl)-4-[methyl(prop-2-ynyl)amino]but-2-en-1-one

C16H18N2O — CID 166419454

IUPAC(E)-1-(1,3-dihydroisoindol-2-yl)-4-[methyl(prop-2-ynyl)amino]but-2-en-1-one
SMILESC#CCN(C)C/C=C/C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C16H18N2O/c1-3-10-17(2)11-6-9-16(19)18-12-14-7-4-5-8-15(14)13-18/h1,4-9H,10-13H2,2H3/b9-6+
InChIKeyUIMJVGUHQRAHTC-RMKNXTFCSA-N
MW254.33 g/mol
LogP1.65
Rot. Bonds4

About (E)-1-(1,3-dihydroisoindol-2-yl)-4-[methyl(prop-2-ynyl)amino]but-2-en-1-one

(E)-1-(1,3-dihydroisoindol-2-yl)-4-[methyl(prop-2-ynyl)amino]but-2-en-1-one (PubChem CID 166419454) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is (E)-1-(1,3-dihydroisoindol-2-yl)-4-[methyl(prop-2-ynyl)amino]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,3-dihydroisoindol-2-yl)-4-[methyl(prop-2-ynyl)amino]but-2-en-1-one
PubChem CID166419454
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC Name(E)-1-(1,3-dihydroisoindol-2-yl)-4-[methyl(prop-2-ynyl)amino]but-2-en-1-one
SMILESC#CCN(C)C/C=C/C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C16H18N2O/c1-3-10-17(2)11-6-9-16(19)18-12-14-7-4-5-8-15(14)13-18/h1,4-9H,10-13H2,2H3/b9-6+
InChIKeyUIMJVGUHQRAHTC-RMKNXTFCSA-N
XLogP1.65
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E)-1-(1,3-dihydroisoindol-2-yl)-4-[methyl(prop-2-ynyl)amino]but-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-dihydroisoindol-2-yl)-N-prop-2-ynylacetamide
CID 78946000
(E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[ethyl(methyl)amino]but-2-en-1-one;1,2-diethylbenzene
CID 177231586
(E)-1-[4-(2,3-dihydroindol-1-ylmethyl)piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 154872105
(E)-1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 166419448
4-(dimethylamino)-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)but-2-en-1-one
CID 90739083
(E)-3-(3-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)prop-2-en-1-one
CID 115343940
(E,4R)-6-[(2S)-azetidin-2-yl]-1-(1,3-dihydroisoindol-2-yl)-4-ethylhex-2-ene-1,6-dione
CID 160601167
(E)-1-(3-acetyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-[ethyl(methyl)amino]but-2-en-1-one
CID 177230371
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
1-(1,3-dihydroisoindol-2-yl)butan-1-one
CID 63613926
(E)-4-(dimethylamino)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]but-2-en-1-one
CID 166416165
1,4-bis(1,3-dihydroisoindol-2-yl)-2,3-dimethylbutane-1,4-dione
CID 119035210

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-dihydroisoindol-2-yl)-4-[methyl(prop-2-ynyl)amino]but-2-en-1-one?
The IUPAC name of (E)-1-(1,3-dihydroisoindol-2-yl)-4-[methyl(prop-2-ynyl)amino]but-2-en-1-one (CID 166419454) is (E)-1-(1,3-dihydroisoindol-2-yl)-4-[methyl(prop-2-ynyl)amino]but-2-en-1-one.
What is the SMILES notation for (E)-1-(1,3-dihydroisoindol-2-yl)-4-[methyl(prop-2-ynyl)amino]but-2-en-1-one?
The canonical SMILES for (E)-1-(1,3-dihydroisoindol-2-yl)-4-[methyl(prop-2-ynyl)amino]but-2-en-1-one is C#CCN(C)C/C=C/C(=O)N1Cc2ccccc2C1.
What is the InChIKey of (E)-1-(1,3-dihydroisoindol-2-yl)-4-[methyl(prop-2-ynyl)amino]but-2-en-1-one?
The InChIKey is UIMJVGUHQRAHTC-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H18N2O/c1-3-10-17(2)11-6-9-16(19)18-12-14-7-4-5-8-15(14)13-18/h1,4-9H,10-13H2,2H3/b9-6+.
What are the key properties of (E)-1-(1,3-dihydroisoindol-2-yl)-4-[methyl(prop-2-ynyl)amino]but-2-en-1-one?
(E)-1-(1,3-dihydroisoindol-2-yl)-4-[methyl(prop-2-ynyl)amino]but-2-en-1-one has a molecular weight of 254.33 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-dihydroisoindol-2-yl)-4-[methyl(prop-2-ynyl)amino]but-2-en-1-one is sourced from PubChem (CID 166419454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).